Disulfoton_CONF1238_water

Title:	Disulfoton_CONF1238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384531
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF1238_water
S	-0.222320	-0.099588	-1.481649
S	-3.676685	-0.248972	1.301964
S	1.051904	0.982813	1.514067
P	1.374270	0.096248	-0.170676
O	1.915916	-1.404217	-0.064109
O	2.468806	0.759413	-1.134950
C	-1.532077	-0.732359	-0.361262
C	-2.385274	0.385428	0.201428
C	2.785231	-1.830958	1.007842
C	2.492422	2.172795	-1.421617
C	-4.865958	-0.905063	0.095121
C	4.157351	-1.207672	0.933116
C	3.922325	2.594556	-1.634335
C	-6.037399	-1.532179	0.827186
H	-1.071544	-1.323191	0.429129
H	-2.117242	-1.414063	-0.977772
H	-2.843138	0.972025	-0.596543
H	-1.774404	1.062470	0.798986
H	2.306312	-1.616257	1.964507
H	2.842367	-2.911897	0.895419
H	1.890885	2.351475	-2.314253
H	2.045744	2.728803	-0.594520
H	-5.206044	-0.090214	-0.545661
H	-4.378950	-1.647023	-0.538321
H	4.133581	-0.135177	1.126733
H	4.790815	-1.663636	1.694215
H	4.624708	-1.378950	-0.036359
H	3.947805	3.655097	-1.883945
H	4.517953	2.446112	-0.733822
H	4.385307	2.047810	-2.455874
H	-6.544280	-0.811390	1.468869
H	-6.766122	-1.905206	0.107531
H	-5.720969	-2.372904	1.444260

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P4	2.075115
S1	C7	1.836064
S2	C8	1.811459
S2	C11	1.816947
S3	P4	1.930874
P4	O6	1.602380
P4	O5	1.598791
O5	C9	1.444609
O6	C10	1.442354
C7	C8	1.514600
C7	H15	1.088986
C7	H16	1.089598
C8	H18	1.090240
C8	H17	1.091097
C9	H19	1.091177
C9	C12	1.508901
C9	H20	1.088270
C10	C13	1.505906
C10	H22	1.092133
C10	H21	1.091134
C11	H24	1.090381
C11	C14	1.517059
C11	H23	1.090981
C12	H27	1.089789
C12	H25	1.090091
C12	H26	1.090161
C13	H29	1.089831
C13	H28	1.089817
C13	H30	1.090050
C14	H33	1.089829
C14	H31	1.090056
C14	H32	1.089995

Solvation input


CPCM Dielectric	-0.02030942Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.87273032	Eh
Nuclear Repulsion	1491.20012284	Eh
Electronic Energy	-3494.07285316	Eh
One Electron Energy	-5726.00627434	Eh
Two Electron Energy	2231.93342118	Eh
Potential Energy	-4000.73248906	Eh
Kinetic Energy	1997.85975874	Eh
Virial Ratio	2.00250917
Dispersion correction	-0.013796551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.13938	2.28584	0.14646
y	-1.89143	1.49756	-0.39388
z	-1.42438	0.18035	-1.24403
μ [Debye]			3.33760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87273032	Eh
Final Single Point Energy	-2002.88652687
CPCM Dielectric	-0.02030942	Eh
Nuclear Repulsion	1491.20012284	Eh
Dispersion correction	-0.013796551	Eh

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